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MMsINC code: MMs00002628

Type: Ionized
Formula: C₁₄H₁₇N₂O₅-

SMILES:

O=C(Nc1c(cccc1C)C)C[NH+](CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C14H18N2O5/c1-9-4-3-5-10(2)14(9)15-11(17)6-16(7-12(18)19)8-13(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8304 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.29399	SlogP: -3.37336	Reactive groups: 0

Topological Properties
Globularity: 0.150481	Sterimol/B1: 2.106	Sterimol/B2: 4.00638	Sterimol/B3: 5.2229
Sterimol/B4: 7.28157	Sterimol/L: 13.6639

Surface and Volume Properties
Accessible surface: 491.917	Positive charged surface: 274.592	Negative charged surface: 217.325	Volume: 270.75
Hydrophobic surface: 316.839	Hydrophilic surface: 175.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00002627
ACROSORGANICS-ZINC00001618